2-(bromomethyl)-3-chloro-N-(2-fluorophenyl)-N-methylaniline

C14H12BrClFN — CID 107082621

IUPAC2-(bromomethyl)-3-chloro-N-(2-fluorophenyl)-N-methylaniline
SMILESCN(c1ccccc1F)c1cccc(Cl)c1CBr
InChIInChI=1S/C14H12BrClFN/c1-18(14-7-3-2-6-12(14)17)13-8-4-5-11(16)10(13)9-15/h2-8H,9H2,1H3
InChIKeyRXWCXKKBJXODMP-UHFFFAOYSA-N
MW328.61 g/mol
LogP5.14
Rot. Bonds3

About 2-(bromomethyl)-3-chloro-N-(2-fluorophenyl)-N-methylaniline

2-(bromomethyl)-3-chloro-N-(2-fluorophenyl)-N-methylaniline (PubChem CID 107082621) has the molecular formula C14H12BrClFN and a molecular weight of 328.61 g/mol. Its IUPAC name is 2-(bromomethyl)-3-chloro-N-(2-fluorophenyl)-N-methylaniline.

Molecular Properties

Compound Name2-(bromomethyl)-3-chloro-N-(2-fluorophenyl)-N-methylaniline
PubChem CID107082621
Molecular FormulaC14H12BrClFN
Molecular Weight328.61 g/mol
Exact Mass326.98
IUPAC Name2-(bromomethyl)-3-chloro-N-(2-fluorophenyl)-N-methylaniline
SMILESCN(c1ccccc1F)c1cccc(Cl)c1CBr
InChIInChI=1S/C14H12BrClFN/c1-18(14-7-3-2-6-12(14)17)13-8-4-5-11(16)10(13)9-15/h2-8H,9H2,1H3
InChIKeyRXWCXKKBJXODMP-UHFFFAOYSA-N
XLogP5.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.61
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminopropyl)-3-chloro-N-(2-fluorophenyl)-N-methylaniline
CID 63815822
2-(bromomethyl)-3-fluoro-N-methyl-N-(2-methylphenyl)aniline
CID 114065440
2-(bromomethyl)-3-chloro-N-ethyl-N-(2-methylphenyl)aniline
CID 107079222
2-(bromomethyl)-3-chloro-N-[(4-methoxyphenyl)methyl]-N-methylaniline
CID 107081024
2-(bromomethyl)-3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
CID 107082257
3-chloro-2-(chloromethyl)-N-[(2-fluorophenyl)methyl]-N-methylaniline
CID 63540974
3-chloro-1-N-ethyl-1-N-(2-fluorophenyl)benzene-1,2-diamine
CID 104834416
2-(2-bromoethyl)-1-chloro-3-fluorobenzene
CID 53403497
2-(bromomethyl)-1-(2,6-dichlorophenyl)-3-fluorobenzene
CID 134619388
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558
2-chloro-6-[(2-fluoro-N-methylanilino)methyl]phenol
CID 112616199
1-N-(2-bromophenyl)-3-fluoro-1-N-methylbenzene-1,2-diamine
CID 115127062

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-chloro-N-(2-fluorophenyl)-N-methylaniline?
The IUPAC name of 2-(bromomethyl)-3-chloro-N-(2-fluorophenyl)-N-methylaniline (CID 107082621) is 2-(bromomethyl)-3-chloro-N-(2-fluorophenyl)-N-methylaniline.
What is the SMILES notation for 2-(bromomethyl)-3-chloro-N-(2-fluorophenyl)-N-methylaniline?
The canonical SMILES for 2-(bromomethyl)-3-chloro-N-(2-fluorophenyl)-N-methylaniline is CN(c1ccccc1F)c1cccc(Cl)c1CBr.
What is the InChIKey of 2-(bromomethyl)-3-chloro-N-(2-fluorophenyl)-N-methylaniline?
The InChIKey is RXWCXKKBJXODMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClFN/c1-18(14-7-3-2-6-12(14)17)13-8-4-5-11(16)10(13)9-15/h2-8H,9H2,1H3.
What are the key properties of 2-(bromomethyl)-3-chloro-N-(2-fluorophenyl)-N-methylaniline?
2-(bromomethyl)-3-chloro-N-(2-fluorophenyl)-N-methylaniline has a molecular weight of 328.61 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-chloro-N-(2-fluorophenyl)-N-methylaniline is sourced from PubChem (CID 107082621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).